N-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 684655
• Molecular Formular: C16H31N3O2S
• Molecular Mass: 329.50124
• Monoisotopic Mass: 329.21369825
• SMILES: S(=O)(=O)(NC1CCN(C2CCC3(CC2)CCNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H31N3O2S/c1-22(20,21)18-14-4-12-19(13-5-14)15-2-6-16(7-3-15)8-10-17-11-9-16/h14-15,17-18H,2-13H2,1H3
• InChIKey: IAQFUSPMKSNOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{3-azaspiro[5.5]undecan-9-yl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-[1-(3-azaspiro[5.5]undec-9-yl)piperidin-4-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.565038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.4454117
• LogD (pH = 7.4): -4.355892
• Log P: -0.22604111
• Molar Refractivity: 89.6828 cm^3
• Polarizability: 36.378036 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -1.73
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2